Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:38:01 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038341

Secondary Accession Numbers

HMDB38341

Metabolite Identification

Common Name

Glucosylisomaltol

Description

Glucosylisomaltol belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Glucosylisomaltol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make glucosylisomaltol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosylisomaltol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038341
     RDKit          3D
Glucosylisomaltol
 36 37  0  0  0  0  0  0  0  0999 V2000
    3.8059   -0.1548   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -0.1252   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.1408   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.0784    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.0495    2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -0.0103    2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.0127    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.0562    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.0752   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.0508   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.0561   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.2424   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    1.8848    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    3.1163    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.0383   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.1599   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.2527   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.4494    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.2749   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -2.4077   -0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.8360   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.4376   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9170   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.0205    4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.0141    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.0156    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.0179   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    2.0886    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.2630    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    3.4970   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -0.0356   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.7617   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -2.0851   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -2.1913    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.2385   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.4138    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  4  2  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END


  Mrv0541 05061310232D          

 20 21  0  0  0  0            999 V2000
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    1.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    0.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    1.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3

> <INCHI_KEY>
RRYYNIJTMYUJDC-UHFFFAOYSA-N

> <FORMULA>
C12H16O8

> <MOLECULAR_WEIGHT>
288.2506

> <EXACT_MASS>
288.084517488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.884500177916397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.980493436333333

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.142785820146315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193515049130587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549921284

> <JCHEM_POLAR_SURFACE_AREA>
129.59

> <JCHEM_REFRACTIVITY>
62.977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038341
     RDKit          3D
Glucosylisomaltol
 36 37  0  0  0  0  0  0  0  0999 V2000
    3.8059   -0.1548   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -0.1252   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.1408   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.0784    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.0495    2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -0.0103    2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.0127    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.0562    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.0752   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.0508   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.0561   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.2424   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    1.8848    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    3.1163    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.0383   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.1599   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.2527   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.4494    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.2749   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -2.4077   -0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.8360   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.4376   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9170   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.0205    4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.0141    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.0156    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.0179   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    2.0886    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.2630    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    3.4970   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -0.0356   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.7617   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -2.0851   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -2.1913    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.2385   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.4138    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  4  2  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.032   4.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.127   5.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.556   5.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.662   4.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.342   3.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.877   2.589   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.267   3.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.053   5.125   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.271   4.016   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.468   8.895   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.486   2.034   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.557   1.082   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.732   3.143   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.048   5.680   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.091   6.156   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.518   5.601   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    6                                                       
CONECT    3    2   18                                                       
CONECT    4    7   13                                                       
CONECT    5    1   11   14                                                  
CONECT    6    2   11   19                                                  
CONECT    7    4    8   20                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   12   17                                                  
CONECT   11    5    6   18                                                  
CONECT   12   10   19   20                                                  
CONECT   13    4                                                            
CONECT   14    5                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18    3   11                                                       
CONECT   19    6   12                                                       
CONECT   20    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0038341
HETATM    1  C1  UNL     1       3.806  -0.155  -1.634  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.308  -0.125  -0.238  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.545  -0.141  -0.030  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.392  -0.078   0.898  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.708  -0.050   2.156  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.656  -0.010   2.929  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.526  -0.013   2.127  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.007  -0.056   0.834  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.274  -0.075  -0.325  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.113  -0.051  -0.306  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.616   1.056  -0.984  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.959   1.242  -0.811  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.292   1.885   0.541  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.663   3.116   0.599  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.806   0.038  -1.051  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.045   0.160  -0.409  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.198  -1.253  -0.610  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.349  -1.449   0.768  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.729  -1.275  -0.974  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.092  -2.408  -0.511  1.00  0.00           O  
HETATM   21  H1  UNL     1       3.381   0.836  -1.863  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.626  -0.438  -2.321  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.000  -0.917  -1.742  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.581   0.021   4.010  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.498   0.014   2.459  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.552  -0.016   0.714  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.277   2.018  -1.569  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.395   2.089   0.518  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.993   1.263   1.384  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.488   3.497  -0.318  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.024  -0.036  -2.149  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.421  -0.762  -0.378  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.705  -2.085  -1.123  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.939  -2.191   0.988  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.655  -1.238  -2.063  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.005  -2.414   0.484  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5    8    8
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9
CONECT    9   10
CONECT   10   11   19   26
CONECT   11   12
CONECT   12   13   15   27
CONECT   13   14   28   29
CONECT   14   30
CONECT   15   16   17   31
CONECT   16   32
CONECT   17   18   19   33
CONECT   18   34
CONECT   19   20   35
CONECT   20   36
END

HMDB0038341
     RDKit          3D
Glucosylisomaltol
 36 37  0  0  0  0  0  0  0  0999 V2000
    3.8059   -0.1548   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078   -0.1252   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.1408   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.0784    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.0495    2.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564   -0.0103    2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.0127    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -0.0562    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.0752   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.0508   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.0561   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    1.2424   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    1.8848    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    3.1163    0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.0383   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451    0.1599   -0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.2527   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.4494    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.2749   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -2.4077   -0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.8360   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.4376   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9170   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.0205    4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.0141    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.0156    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773    2.0179   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    2.0886    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.2630    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    3.4970   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -0.0356   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -0.7617   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -2.0851   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -2.1913    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.2385   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.4138    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  4  2  0
 19 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glucosylisomaltol	MeSH

Chemical Formula

C₁₂H₁₆O₈

Average Molecular Weight

288.2506

Monoisotopic Molecular Weight

288.084517488

IUPAC Name

1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethan-1-one

Traditional Name

1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethanone

CAS Registry Number

85559-61-1

SMILES

CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1

InChI Identifier

InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3

InChI Key

RRYYNIJTMYUJDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Aryl ketone
Aryl alkyl ketone
Oxane
Monosaccharide
Furan
Heteroaromatic compound
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038341)
Cytoplasm (HMDB: HMDB0038341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038341)

Source

Exogenous

Food

Food (HMDB: HMDB0038341)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038341)

Not Available

Nutrient (HMDB: HMDB0038341)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	402100 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	61.4 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	26.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.126	31661259
DarkChem	[M-H]-	161.105	31661259
DeepCCS	[M+H]+	163.459	30932474
DeepCCS	[M-H]-	161.101	30932474
DeepCCS	[M-2H]-	194.366	30932474
DeepCCS	[M+Na]+	169.552	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	162.8	32859911
AllCCS	[M+NH4]+	169.4	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	163.1	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosylisomaltol	CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1	3062.8	Standard polar	33892256
Glucosylisomaltol	CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1	2458.9	Standard non polar	33892256
Glucosylisomaltol	CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1	2426.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucosylisomaltol,1TMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=CO1	2450.8	Semi standard non polar	33892256
Glucosylisomaltol,1TMS,isomer #2	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=CO1	2427.4	Semi standard non polar	33892256
Glucosylisomaltol,1TMS,isomer #3	CC(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=CO1	2433.3	Semi standard non polar	33892256
Glucosylisomaltol,1TMS,isomer #4	CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=CO1	2442.5	Semi standard non polar	33892256
Glucosylisomaltol,2TMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=CO1	2438.3	Semi standard non polar	33892256
Glucosylisomaltol,2TMS,isomer #2	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=CO1	2452.7	Semi standard non polar	33892256
Glucosylisomaltol,2TMS,isomer #3	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=CO1	2435.2	Semi standard non polar	33892256
Glucosylisomaltol,2TMS,isomer #4	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=CO1	2419.6	Semi standard non polar	33892256
Glucosylisomaltol,2TMS,isomer #5	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=CO1	2424.5	Semi standard non polar	33892256
Glucosylisomaltol,2TMS,isomer #6	CC(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=CO1	2427.6	Semi standard non polar	33892256
Glucosylisomaltol,3TMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=CO1	2446.2	Semi standard non polar	33892256
Glucosylisomaltol,3TMS,isomer #2	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=CO1	2463.2	Semi standard non polar	33892256
Glucosylisomaltol,3TMS,isomer #3	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=CO1	2441.8	Semi standard non polar	33892256
Glucosylisomaltol,3TMS,isomer #4	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=CO1	2424.0	Semi standard non polar	33892256
Glucosylisomaltol,4TMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=CO1	2470.7	Semi standard non polar	33892256
Glucosylisomaltol,1TBDMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=CO1	2679.2	Semi standard non polar	33892256
Glucosylisomaltol,1TBDMS,isomer #2	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=CO1	2672.3	Semi standard non polar	33892256
Glucosylisomaltol,1TBDMS,isomer #3	CC(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=CO1	2676.8	Semi standard non polar	33892256
Glucosylisomaltol,1TBDMS,isomer #4	CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=CO1	2678.3	Semi standard non polar	33892256
Glucosylisomaltol,2TBDMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=CO1	2898.3	Semi standard non polar	33892256
Glucosylisomaltol,2TBDMS,isomer #2	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=CO1	2906.9	Semi standard non polar	33892256
Glucosylisomaltol,2TBDMS,isomer #3	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=CO1	2892.8	Semi standard non polar	33892256
Glucosylisomaltol,2TBDMS,isomer #4	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=CO1	2905.7	Semi standard non polar	33892256
Glucosylisomaltol,2TBDMS,isomer #5	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=CO1	2912.7	Semi standard non polar	33892256
Glucosylisomaltol,2TBDMS,isomer #6	CC(=O)C1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=CO1	2910.9	Semi standard non polar	33892256
Glucosylisomaltol,3TBDMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=CO1	3133.2	Semi standard non polar	33892256
Glucosylisomaltol,3TBDMS,isomer #2	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=CO1	3153.0	Semi standard non polar	33892256
Glucosylisomaltol,3TBDMS,isomer #3	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=CO1	3124.3	Semi standard non polar	33892256
Glucosylisomaltol,3TBDMS,isomer #4	CC(=O)C1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=CO1	3106.9	Semi standard non polar	33892256
Glucosylisomaltol,4TBDMS,isomer #1	CC(=O)C1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=CO1	3346.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylisomaltol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9660000000-d7d5dda7eb0e801cffaa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylisomaltol GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2111290000-25ebac8bc732a5335dc0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosylisomaltol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 10V, Positive-QTOF	splash10-00bi-0980000000-ef78c19bd36c00fc04fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 20V, Positive-QTOF	splash10-004i-1910000000-f66c9f50762038fad9ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 40V, Positive-QTOF	splash10-0ar0-5900000000-28faa79c300d6f4fbb64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 10V, Negative-QTOF	splash10-002r-1690000000-52342968d774e2833cc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 20V, Negative-QTOF	splash10-004i-3940000000-98efc329ddb646a182be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 40V, Negative-QTOF	splash10-057i-9600000000-cd62f0e0f3165670f526	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 10V, Positive-QTOF	splash10-000i-1690000000-fd85b7c298c3dc5706a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 20V, Positive-QTOF	splash10-01y7-6980000000-066d02243e9d9b4c2415	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 40V, Positive-QTOF	splash10-0006-9220000000-539326e43edd7cc5f686	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 10V, Negative-QTOF	splash10-0059-7920000000-60dec9743e4f13dab4bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 20V, Negative-QTOF	splash10-05ec-9330000000-6736c7edf0676ef96299	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosylisomaltol 40V, Negative-QTOF	splash10-053u-9210000000-cf07815deaeee449fdce	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017676

KNApSAcK ID

Not Available

Chemspider ID

8011309

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9835588

PDB ID

Not Available

ChEBI ID

168818

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1867431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Glucosylisomaltol (HMDB0038341)

MOL for HMDB0038341 (Glucosylisomaltol)

3D MOL for HMDB0038341 (Glucosylisomaltol)

3D SDF for HMDB0038341 (Glucosylisomaltol)

3D-SDF for HMDB0038341 (Glucosylisomaltol)

PDB for HMDB0038341 (Glucosylisomaltol)

3D PDB for HMDB0038341 (Glucosylisomaltol)

SMILES for HMDB0038341 (Glucosylisomaltol)

INCHI for HMDB0038341 (Glucosylisomaltol)

Structure for HMDB0038341 (Glucosylisomaltol)

3D Structure for HMDB0038341 (Glucosylisomaltol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra